LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.16669 3.16669 3.16669 Created orthogonal box = (0 -41.5339 0) to (29.3666 41.5339 4.47837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.46356 5.31207 4.47837 Created 345 atoms create_atoms CPU = 0.000260115 secs 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.46356 5.31207 4.47837 Created 345 atoms create_atoms CPU = 0.000180006 secs 345 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 9 25 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 687 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 9 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 80.078885 0 80.078885 18838.591 83 0 25.699686 0 25.699686 6364.8839 Loop time of 24.1367 on 1 procs for 83 steps with 687 atoms 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 80.0788854997 25.699706025 25.6996863684 Force two-norm initial, final = 44.4171 0.0146179 Force max component initial, final = 10.1408 0.00410698 Final line search alpha, max atom move = 1 0.00410698 Iterations, force evaluations = 83 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.131 | 24.131 | 24.131 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034528 | 0.0034528 | 0.0034528 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002607 | | | 0.01 Nlocal: 687 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362 ave 3362 max 3362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44672 ave 44672 max 44672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44672 Ave neighs/atom = 65.0247 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83 0 25.699686 0 25.699686 6364.8839 10924.63 85 0 25.660726 0 25.660726 1224.641 10946.131 Loop time of 0.603349 on 1 procs for 2 steps with 687 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 25.6996863684 25.6607279917 25.6607260931 Force two-norm initial, final = 56.0903 0.0785507 Force max component initial, final = 40.1144 0.0206704 Final line search alpha, max atom move = 0.00697863 0.000144251 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60294 | 0.60294 | 0.60294 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002975 | | | 0.05 Nlocal: 687 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371 ave 3371 max 3371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44518 ave 44518 max 44518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44518 Ave neighs/atom = 64.8006 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 9 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 25.660726 0 25.660726 1224.641 Loop time of 1.90735e-06 on 1 procs for 0 steps with 687 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 687 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44512 ave 44512 max 44512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44512 Ave neighs/atom = 64.7918 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.642 | 4.642 | 4.642 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 25.660726 25.660726 29.395544 83.067739 4.482773 1224.641 1224.641 -3.0284843 3674.1908 2.7607338 2.37774 420.66854 Loop time of 2.14577e-06 on 1 procs for 0 steps with 687 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 687 ave 687 max 687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3367 ave 3367 max 3367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22256 ave 22256 max 22256 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44512 ave 44512 max 44512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44512 Ave neighs/atom = 64.7918 Neighbor list builds = 0 Dangerous builds = 0 687 -4698.87091947826 eV 2.37774000083184 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:25